REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2e1x_1_A DATA FIRST_RESID 23 DATA SEQUENCE RAPRRQGcWK CGKTGHVMAK cPERQAG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 23 R HA 0.000 4.383 4.340 0.071 0.000 0.208 23 R C 0.000 176.355 176.300 0.092 0.000 0.893 23 R CA 0.000 56.151 56.100 0.085 0.000 0.921 23 R CB 0.000 30.375 30.300 0.124 0.000 0.687 24 A N 3.698 126.558 122.820 0.067 0.000 2.448 24 A HA 0.167 4.525 4.320 0.064 0.000 0.239 24 A C -0.818 176.821 177.584 0.091 0.000 1.080 24 A CA -0.753 51.323 52.037 0.065 0.000 0.779 24 A CB 0.238 19.262 19.000 0.040 0.000 1.026 24 A HN 0.052 8.233 8.150 0.051 0.000 0.499 25 P HA 0.088 4.622 4.420 0.192 0.000 0.241 25 P C -0.479 176.867 177.300 0.076 0.000 1.760 25 P CA -0.281 62.894 63.100 0.125 0.000 1.081 25 P CB -1.668 30.100 31.700 0.113 0.000 1.975 26 R N 0.801 121.324 120.500 0.038 0.000 2.148 26 R HA -0.181 4.154 4.340 -0.008 0.000 0.223 26 R C 0.956 177.227 176.300 -0.048 0.000 1.088 26 R CA 1.993 58.080 56.100 -0.022 0.000 0.985 26 R CB -0.727 29.532 30.300 -0.067 0.000 0.880 26 R HN 0.185 8.441 8.270 0.052 0.044 0.451 27 R N -1.610 118.852 120.500 -0.064 0.000 2.325 27 R HA 0.033 4.302 4.340 -0.119 0.000 0.214 27 R C -1.381 174.948 176.300 0.049 0.000 0.961 27 R CA -0.394 55.658 56.100 -0.080 0.000 1.086 27 R CB -0.848 29.294 30.300 -0.263 0.000 1.037 27 R HN -0.249 7.983 8.270 -0.030 0.020 0.493 28 Q N -2.129 117.711 119.800 0.067 0.000 2.430 28 Q HA -0.378 4.009 4.340 0.078 0.000 0.365 28 Q C -1.062 175.012 176.000 0.123 0.000 1.399 28 Q CA 0.398 56.250 55.803 0.081 0.000 1.050 28 Q CB -1.298 27.470 28.738 0.050 0.000 1.201 28 Q HN -0.512 7.587 8.270 0.053 0.202 0.320 29 G N -1.997 106.899 108.800 0.159 0.000 2.660 29 G HA2 -0.336 3.905 3.960 0.194 0.000 0.247 29 G HA3 -0.336 3.685 3.960 0.149 0.028 0.247 29 G C -0.873 174.137 174.900 0.183 0.000 1.328 29 G CA -0.849 44.352 45.100 0.168 0.000 0.884 29 G HN -0.349 8.036 8.290 0.159 0.000 0.531 30 c N -0.063 118.550 118.600 0.021 0.000 2.700 30 c HA -0.122 4.316 4.570 -0.232 -0.008 0.397 30 c C 0.905 175.122 174.090 0.211 0.000 1.301 30 c CA 0.382 56.659 56.329 -0.087 0.000 2.219 30 c CB 0.117 42.449 42.510 -0.296 0.000 2.699 30 c HN -0.026 8.171 8.230 -0.056 0.000 0.669 31 W N 0.108 121.374 121.300 -0.056 0.000 3.391 31 W HA 0.066 4.710 4.660 -0.027 0.000 0.372 31 W C -0.510 175.988 176.519 -0.035 0.000 1.171 31 W CA -1.923 55.402 57.345 -0.035 0.000 1.862 31 W CB -2.247 27.197 29.460 -0.027 0.000 1.048 31 W HN 0.551 8.425 8.180 -0.511 0.000 0.726 32 K N -4.632 115.820 120.400 0.086 0.000 2.864 32 K HA 0.019 4.373 4.320 0.055 0.000 0.192 32 K C 0.440 177.039 176.600 -0.001 0.000 1.576 32 K CA 0.405 56.708 56.287 0.027 0.000 1.283 32 K CB -0.059 32.424 32.500 -0.028 0.000 1.778 32 K HN -0.439 7.712 8.250 0.035 0.120 0.611 33 C N -1.355 117.920 119.300 -0.041 0.000 2.486 33 C HA 0.106 4.556 4.460 -0.016 0.000 0.279 33 C C 1.158 176.156 174.990 0.014 0.000 1.302 33 C CA 0.127 59.127 59.018 -0.030 0.000 1.720 33 C CB -0.630 27.053 27.740 -0.095 0.000 2.030 33 C HN -0.026 8.152 8.230 -0.086 0.000 0.490 34 G N 1.832 110.649 108.800 0.028 0.000 2.270 34 G HA2 -0.356 3.648 3.960 0.073 0.000 0.224 34 G HA3 -0.356 3.635 3.960 0.052 0.000 0.224 34 G C -1.625 173.324 174.900 0.082 0.000 1.079 34 G CA -0.152 44.984 45.100 0.059 0.000 0.807 34 G HN 0.040 8.335 8.290 0.008 0.000 0.492 35 K N -1.023 119.446 120.400 0.114 0.000 2.527 35 K HA 0.383 4.784 4.320 0.135 0.000 0.260 35 K C -1.308 175.450 176.600 0.263 0.000 0.937 35 K CA -1.574 54.831 56.287 0.197 0.000 0.826 35 K CB 3.406 36.096 32.500 0.318 0.000 1.359 35 K HN -0.629 7.665 8.250 0.073 0.000 0.434 36 T N 0.196 114.862 114.554 0.187 0.000 2.793 36 T HA 0.059 4.528 4.350 0.198 0.000 0.299 36 T C 1.082 175.882 174.700 0.166 0.000 1.038 36 T CA 0.315 62.521 62.100 0.176 0.000 0.948 36 T CB 0.688 69.607 68.868 0.086 0.000 1.231 36 T HN 0.264 8.579 8.240 0.125 0.000 0.538 37 G N -1.525 107.328 108.800 0.088 0.000 2.184 37 G HA2 -0.206 3.751 3.960 -0.006 0.000 0.264 37 G HA3 -0.206 3.654 3.960 -0.166 0.000 0.264 37 G C -1.806 173.135 174.900 0.068 0.000 0.975 37 G CA 0.557 45.641 45.100 -0.027 0.000 0.642 37 G HN 0.346 8.691 8.290 0.092 0.000 0.536 38 H N -6.961 112.116 119.070 0.012 0.000 2.929 38 H HA 0.222 4.776 4.556 -0.004 0.000 0.268 38 H C -2.654 172.670 175.328 -0.007 0.000 1.333 38 H CA -1.873 54.172 56.048 -0.004 0.000 1.422 38 H CB 1.009 30.760 29.762 -0.019 0.000 1.897 38 H HN -0.913 7.528 8.280 0.425 0.094 0.491 39 V N -4.053 115.818 119.914 -0.071 0.000 3.344 39 V HA 0.309 4.352 4.120 -0.178 -0.029 0.301 39 V C -0.739 175.092 176.094 -0.438 0.000 1.286 39 V CA -2.833 59.340 62.300 -0.211 0.000 1.028 39 V CB 3.362 35.167 31.823 -0.030 0.000 1.223 39 V HN 0.162 8.336 8.190 -0.027 0.000 0.478 40 M N -0.713 118.454 119.600 -0.722 0.000 2.460 40 M HA -0.329 3.858 4.480 -0.488 0.000 0.263 40 M C -0.506 175.464 176.300 -0.550 0.000 1.071 40 M CA 2.475 57.355 55.300 -0.702 0.000 1.096 40 M CB -0.166 31.787 32.600 -1.079 0.000 1.408 40 M HN 0.571 8.247 8.290 -1.023 0.000 0.463 41 A N -4.066 118.448 122.820 -0.511 0.000 2.044 41 A HA -0.078 4.070 4.320 -0.285 0.000 0.213 41 A C 0.391 177.874 177.584 -0.169 0.000 1.169 41 A CA 1.648 53.507 52.037 -0.296 0.000 0.724 41 A CB 0.373 19.236 19.000 -0.230 0.000 0.840 41 A HN -0.255 7.501 8.150 -0.561 0.057 0.463 42 K N -5.382 114.931 120.400 -0.145 0.000 2.380 42 K HA 0.154 4.448 4.320 -0.044 0.000 0.198 42 K C -0.060 176.516 176.600 -0.040 0.000 1.070 42 K CA -0.333 55.922 56.287 -0.053 0.000 1.040 42 K CB 0.917 33.424 32.500 0.012 0.000 0.903 42 K HN -0.745 7.279 8.250 -0.191 0.111 0.549 43 c N 1.540 120.044 118.600 -0.159 0.000 2.867 43 c HA -0.106 4.372 4.570 -0.154 0.000 0.385 43 c C -0.483 173.585 174.090 -0.037 0.000 1.270 43 c CA 0.580 56.798 56.329 -0.186 0.000 2.000 43 c CB -0.814 41.484 42.510 -0.354 0.000 2.664 43 c HN 0.452 8.425 8.230 -0.243 0.111 0.730 44 P HA -0.053 4.381 4.420 0.022 0.000 0.236 44 P C -1.266 176.023 177.300 -0.019 0.000 1.177 44 P CA 0.743 63.856 63.100 0.021 0.000 0.773 44 P CB 0.383 32.115 31.700 0.054 0.000 0.878 45 E N -2.567 117.603 120.200 -0.049 0.000 3.108 45 E HA 0.194 4.519 4.350 -0.041 0.000 0.228 45 E C -1.810 174.740 176.600 -0.084 0.000 1.176 45 E CA -1.328 55.040 56.400 -0.054 0.000 0.881 45 E CB -0.977 28.697 29.700 -0.043 0.000 1.354 45 E HN 0.066 8.335 8.360 -0.073 0.047 0.400 46 R N 2.227 122.674 120.500 -0.088 0.000 2.865 46 R HA 0.086 4.348 4.340 -0.130 0.000 0.370 46 R C 0.075 176.326 176.300 -0.082 0.000 1.168 46 R CA -0.779 55.253 56.100 -0.112 0.000 1.058 46 R CB -0.568 29.647 30.300 -0.141 0.000 1.419 46 R HN 0.227 8.455 8.270 -0.071 0.000 0.580 47 Q N 0.687 120.450 119.800 -0.061 0.000 2.026 47 Q HA -0.451 3.867 4.340 -0.036 0.000 0.307 47 Q C -0.769 175.207 176.000 -0.040 0.000 2.333 47 Q CA 1.711 57.487 55.803 -0.045 0.000 0.744 47 Q CB -1.002 27.709 28.738 -0.045 0.000 1.401 47 Q HN 0.225 8.396 8.270 -0.058 0.064 0.684 48 A N 0.742 123.537 122.820 -0.042 0.000 2.546 48 A HA -0.226 4.073 4.320 -0.036 0.000 0.295 48 A C -0.453 177.116 177.584 -0.025 0.000 1.455 48 A CA 0.117 52.133 52.037 -0.035 0.000 0.730 48 A CB -0.758 18.221 19.000 -0.036 0.000 1.111 48 A HN -0.011 8.110 8.150 -0.048 0.000 0.411 49 G N 0.000 108.787 108.800 -0.022 0.000 5.446 49 G HA2 0.000 nan 3.960 nan 0.000 0.244 49 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 49 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 49 G HN 0.000 8.276 8.290 -0.024 0.000 0.925